6-{[2-(piperidin-1-yl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 511691
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(N2CCCCC2)cccc1
• Canonical SMILES: O=C1N(Cc2ccccc2N2CCCCC2)Cc2c1cccn2
• InChI: InChI=1S/C19H21N3O/c23-19-16-8-6-10-20-17(16)14-22(19)13-15-7-2-3-9-18(15)21-11-4-1-5-12-21/h2-3,6-10H,1,4-5,11-14H2
• InChIKey: VRQAXCNYBALTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(piperidin-1-yl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{[2-(piperidin-1-yl)phenyl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-(2-piperidin-1-ylbenzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.968411
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4883418
• LogD (pH = 7.4): 2.5680327
• Log P: 2.569148
• 摩尔折射率: 91.9885 cm^3
• 极化性: 34.424095 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3